N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid

C21H34N2O6 — CID 173395187

IUPACN-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid
SMILESCCCCCCCN(CC)CCCC(c1ccccc1)[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C19H32N2O2.C2H2O4/c1-3-5-6-7-11-16-20(4-2)17-12-15-19(21(22)23)18-13-9-8-10-14-18;3-1(4)2(5)6/h8-10,13-14,19H,3-7,11-12,15-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUVWPGBQCJAQECH-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.23
Rot. Bonds13

About N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid

N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid (PubChem CID 173395187) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid
PubChem CID173395187
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC NameN-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid
SMILESCCCCCCCN(CC)CCCC(c1ccccc1)[N+](=O)[O-].O=C(O)C(=O)O
InChIInChI=1S/C19H32N2O2.C2H2O4/c1-3-5-6-7-11-16-20(4-2)17-12-15-19(21(22)23)18-13-9-8-10-14-18;3-1(4)2(5)6/h8-10,13-14,19H,3-7,11-12,15-17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyUVWPGBQCJAQECH-UHFFFAOYSA-N
XLogP4.23
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,9-dinitroheptadecylbenzene
CID 91298274
N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine
CID 174264549
bis(N-ethyl-N-[4-(4-nitrophenyl)butyl]octan-1-amine);oxalic acid
CID 173432190
N-ethyl-N-(2-phenylethyl)heptan-1-amine
CID 59678043
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
N,N-diethylpentan-1-amine;1-phenylethanamine
CID 175350280
bis(N-methyl-N-(4-phenylbutyl)nonan-1-amine);oxalic acid
CID 173427638
bis[4-[ethyl(tetradecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953663
bis[4-[ethyl(tridecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953212
bis[4-[ethyl(pentadecyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953113
bis[4-[ethyl(heptyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139953324
(2R)-2-[(1S)-2-nitro-1-phenylethyl]dodecanal
CID 138973271

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid?
The IUPAC name of N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid (CID 173395187) is N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid.
What is the SMILES notation for N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid?
The canonical SMILES for N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid is CCCCCCCN(CC)CCCC(c1ccccc1)[N+](=O)[O-].O=C(O)C(=O)O.
What is the InChIKey of N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid?
The InChIKey is UVWPGBQCJAQECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2.C2H2O4/c1-3-5-6-7-11-16-20(4-2)17-12-15-19(21(22)23)18-13-9-8-10-14-18;3-1(4)2(5)6/h8-10,13-14,19H,3-7,11-12,15-17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid?
N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid has a molecular weight of 410.51 g/mol, XLogP of 4.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(4-nitro-4-phenylbutyl)heptan-1-amine;oxalic acid is sourced from PubChem (CID 173395187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).